Monte carlo simulation of self-assembled ordered hybrid materials.
Monte carlo simulation of self-assembled ordered hybrid materials.
复制标题
自组装有序杂化材料的蒙特卡罗模拟。
作者：
A. Patti;A. D. Mackie;F. Siperstein
采用点阵蒙特卡罗模拟方法研究了有机-无机杂化材料的结构。模拟了几种情况，其中组成对应于高表面活性剂浓度相，类似于由相分离合成的杂化材料所获得的相。当使用与有机硅类似的杂化无机前驱体时，我们观察到有机段与无机前驱体和表面活性剂头部混合良好，并且没有观察到有机基团的优先位置。研究表明，表面活性剂/杂化前驱体体系的行为类似于使用共表面活性剂或共溶剂的体系，并且在某些情况下缺乏有序性可以通过使用杂化前驱体时溶剂质量的变化来解释。利用骨料粒度分布、密度分布和对径向分布函数等工具对不同相的结构特征进行了比较。
Lattice Monte Carlo simulations were performed to study the structure of hybrid organic-inorganic materials. Several cases were modeled where the composition corresponds to high surfactant concentration phases similar to that obtained from the synthesis of hybrid materials resulting from a phase separation. When using hybrid inorganic precursors, comparable to organosilicas, we observe that the organic segment is well mixed with the inorganic precursor and surfactant heads and no preferential location of the organic groups is observed. We show that the behavior of surfactant/hybrid precursor systems is analogous to those where co-surfactants or co-solvents are used, and that the lack of ordering in some cases can be explained by the change in solvent quality when using hybrid precursors. A comparison of structural characterization of the different phases using several tools, such as aggregate size distribution, density profiles, and pair radial distribution function is presented.